7GBD

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with RAL-MED-2de63afb-2 (Mpro-x10322)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91258
Spacegroup name	C 1 2 1
Unit cell lengths	114.166, 53.375, 44.844
Unit cell angles	90.00, 101.72, 90.00

Refinement procedure

Resolution	33.960 - 1.780
R-factor	0.1867
Rwork	0.185
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.960	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.132	1.465
Rmeas	0.159	1.771
Rpim	0.087	0.979
Total number of observations	83600	4333
Number of reflections	24772	1363
<I/σ(I)>	7.1	0.8
Completeness [%]	97.6
Redundancy	3.4	3.2
CC(1/2)	0.952	0.295

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5